Adsorption of Acetylene on Si(100)-(2 × 1)

A study of a single acetylene adsorbed onto the Si(100)-(2×1) surface is presented. A MCSCF+MRMP2 wave function is used to study this system, which is shown to be significantly multiconfigurational over large sections of the potential energy surface. The lowest energy isomer is shown to have the acetylene adsorbed directly above a single dimer, di-σ, where the silicon−silicon dimer bond remains intact. These results are compared with those from a previous DFT study. Disciplines Chemistry Comments Reprinted (adapted) with permission from Journal of Physical Chemistry B 108 (2004): 7820, doi:10.1021/ jp0400667. Copyright 2004 American Chemical Society. This article is available at Iowa State University Digital Repository: http://lib.dr.iastate.edu/chem_pubs/446 Adsorption of Acetylene on Si(100)-(2 × 1) Jamie M. Rintelman and Mark S. Gordon* Department of Chemistry, Iowa State UniVersity, Ames, Iowa 50011 ReceiVed: January 26, 2004; In Final Form: April 6, 2004 A study of a single acetylene adsorbed onto the Si(100)-(2×1) surface is presented. A MCSCF+MRMP2 wave function is used to study this system, which is shown to be significantly multiconfigurational over large sections of the potential energy surface. The lowest energy isomer is shown to have the acetylene adsorbed directly above a single dimer, di-σ, where the silicon-silicon dimer bond remains intact. These results are compared with those from a previous DFT study.